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Manuscript title: Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks
Journal: Nat. Comput. Sci.
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morandi, Santiago | |
| dc.date.accessioned | 2026-01-16T09:44:44Z | - |
| dc.date.available | 2026-01-16T10:44:04.900285+01:00 | |
| dc.date.available | 2026-01-16T09:44:44Z | - |
| dc.date.created | 2026-01-16T10:44:04.900285+01:00 | |
| dc.date.issued | 2026-01-16T10:44:04.900285+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/112538 | - |
| dc.description.abstract | zn-44S1-b | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation | Original title: Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks DOI: 10.1038/s43588-023-00437-y Journal: Nat. Comput. Sci. | * |
| dc.relation.uri | http://dx.doi.org/10.1038/s43588-023-00437-y | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Transition metals | |
| dc.subject | Adsorption | |
| dc.subject | Heterogeneous catalysis | |
| dc.title | /FG_dataset/aromatics/zn/0001 zn-44S1-b | |
| dc.type | dataset | |
| cml.program.name | vasp | |
| cml.program.version | 5.4.4 | |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | |
| cml.method | DFT | |
| cml.shelltype | Closed shell | |
| cml.energy.value | -108.47303522 | |
| cml.energy.units | eV | |
| cml.formula.generic | C4H4SZn48 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | FG-dataset (DFT) - DOI: 10.19061/iochem-bd-1-257 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/112538
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